Our lab is looking to build a workstation computer for small molecule and small peptide calculations (up to 6 residues) of gas-phase acidity and proton affinity values using Gaussian '09 - 64bit and Spartan '14 - Parallel.
At this point I'm not sure what processor should get because an the FX-8000's and the i7's perform extremely well for everyday computing and gaming.
In general I just want to get everyones thoughts on either of the two for Computational Chemistry applications in terms of speed and reliability. Our budget is ~$1000 but would obviously like to keep costs low.
The system configuration is good for your requirement, but u can confirm presence of ECC RAM on motherboard. ECC RAM contains 9 RAM chips instead of 8 RAM chips.It acts as both error detection and correction for the other eight RAM chips.
Hi Patrick,
from my side I could say that I had experience only with Intel processors. I can convence you that i7 (6-8 cores + HT) is quite good variant if you buy for it not less than 16 Gb RAM. I would rather prefer 32 Gb or more. Hovewer, it is only the case for DFT calculations of small peptides (up to 300 atoms and 6-311++G** as a basis set). For post-HF calculations of such systems single-processor machine is not a speed-appropriate choise.
Good luck!
As Alexander mentioned, ECC memory is crucial to have ... but i7 don't support it. The newest i7 are really powerfull and I know that people are using it for everyday calculations, but the possible problems with the integrity of the data for non-ECC memory can be really serious.
That means that you should focus on Xeons, which unfortunately are more expensive. Take a look at the CPUs benchmarks: http://www.cpubenchmark.net/high_end_cpus.html and select something that suits your budget.
Workstation, par se is a vague term. You can surely go with a i7 but you will not get the desired performance as you scale up. It all boils down to single processor and multi processor machines and number of cores you have per socket(i7 usually outperform lower spectrum of Xeons like E3 series). I would recommend raising budget to say 1300-1400 USD and going for a Xeon E5 v3 processor. ECC RAM doesn't affect performance positively, rather it might increase the latency. If you are planning to use the machine just for some in house prototyping or proof of concept work, you really don't need ECC memory and the added cost of it.( consumer memory architecture at the moment is sufficiently fault tolerant, just not "good enough" for high volume work and publications). If the question is about choosing Intel or AMD processor, I would say Intel, for the per clock performance and overall reliability. Even though AMD FX series processors contain twice the number of cores than typical i7, the per core performance is not even close to Intel counterpart, and the added heat/TDP makes them even worse.
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